1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene

C23H23F4NO2S — CID 167540289

IUPAC1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)CC3CCC(C)(C)CC3)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C23H23F4NO2S/c1-22(2)10-8-15(9-11-22)14-31(29,30)21-7-4-16(12-19(21)23(25,26)27)18-6-5-17(28-3)13-20(18)24/h4-7,12-13,15H,8-11,14H2,1-2H3
InChIKeyMSBPZKSSEXZYTP-UHFFFAOYSA-N
MW453.50 g/mol
LogP7.05
Rot. Bonds4

About 1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene

1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene (PubChem CID 167540289) has the molecular formula C23H23F4NO2S and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene
PubChem CID167540289
Molecular FormulaC23H23F4NO2S
Molecular Weight453.50 g/mol
Exact Mass453.14
IUPAC Name1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)CC3CCC(C)(C)CC3)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C23H23F4NO2S/c1-22(2)10-8-15(9-11-22)14-31(29,30)21-7-4-16(12-19(21)23(25,26)27)18-6-5-17(28-3)13-20(18)24/h4-7,12-13,15H,8-11,14H2,1-2H3
InChIKeyMSBPZKSSEXZYTP-UHFFFAOYSA-N
XLogP7.05
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile
CID 167680938
4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile
CID 146397699
2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153404229
8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397646
1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene
CID 58344236
4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine
CID 58344134
1-[4-[[(1R)-3-tert-butylcyclopentyl]methylsulfonyl]phenyl]-2,4-difluorobenzene
CID 58344104
1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
CID 155231653
4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N-ethylcyclohexan-1-amine
CID 58344130
4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile
CID 146397627
[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]methanol
CID 58344321
4-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexan-1-ol
CID 58344117

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene (CID 167540289) is 1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene is [C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)CC3CCC(C)(C)CC3)c(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene?
The InChIKey is MSBPZKSSEXZYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO2S/c1-22(2)10-8-15(9-11-22)14-31(29,30)21-7-4-16(12-19(21)23(25,26)27)18-6-5-17(28-3)13-20(18)24/h4-7,12-13,15H,8-11,14H2,1-2H3.
What are the key properties of 1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene?
1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene has a molecular weight of 453.50 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-dimethylcyclohexyl)methylsulfonyl]-4-(2-fluoro-4-isocyanophenyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 167540289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).